MMsINC Database Search


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MMsINC code: MMs02823828

Type: Neutral
Formula: C₁₀H₇F₇N₂O₂

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)Nc1ccc(N)cc1O

InChI:

InChI=1/C10H7F7N2O2/c11-8(12,9(13,14)10(15,16)17)7(21)19-5-2-1-4(18)3-6(5)20/h1-3,20H,18H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7311 kcal/mol

Physical Properties
Molecular Weight: 320.164 g/mol	logS: -3.43557	SlogP: 4.0055	Reactive groups: 1

Topological Properties
Globularity: 0.0354839	Sterimol/B1: 2.53121	Sterimol/B2: 3.12461	Sterimol/B3: 3.46003
Sterimol/B4: 5.78627	Sterimol/L: 14.4626

Surface and Volume Properties
Accessible surface: 451.579	Positive charged surface: 169.559	Negative charged surface: 282.02	Volume: 212.75
Hydrophobic surface: 118.435	Hydrophilic surface: 333.144

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.